Nervonin A
PubChem CID: 24862697
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| Compound Synonyms | NERVONIN A, [(1S,2S,3S,5S,7R,8S,9R,10R,12R,13S,15S,16R)-7,9,15-triacetyloxy-10,13-dihydroxy-1,12-dimethyl-6-methylidene-3-pentacyclo[8.5.1.15,8.02,8.012,16]heptadecanyl] acetate, ((1S,2S,3S,5S,7R,8S,9R,10R,12R,13S,15S,16R)-7,9,15-triacetyloxy-10,13-dihydroxy-1,12-dimethyl-6-methylidene-3-pentacyclo(8.5.1.15,8.02,8.012,16)heptadecanyl) acetate, CHEMBL506405 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2S,3S,5S,7R,8S,9R,10R,12R,13S,15S,16R)-7,9,15-triacetyloxy-10,13-dihydroxy-1,12-dimethyl-6-methylidene-3-pentacyclo[8.5.1.15,8.02,8.012,16]heptadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C28H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LEZWYXVEIYCMRT-GBAFPBKCSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.121 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.321 |
| Compound Name | Nervonin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 534.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3510324000000016 |
| Inchi | InChI=1S/C28H38O10/c1-12-17-8-18(35-13(2)29)21-26(7)20(36-14(3)30)9-19(33)25(6)11-28(34,23(25)26)24(38-16(5)32)27(21,10-17)22(12)37-15(4)31/h17-24,33-34H,1,8-11H2,2-7H3/t17-,18+,19+,20+,21+,22-,23-,24-,25+,26+,27+,28-/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H]([C@]5([C@H]4[C@](C5)([C@@H]3OC(=O)C)O)C)O)OC(=O)C)C)[C@@H](C2=C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Nervosus (Plant) Rel Props:Source_db:cmaup_ingredients